(9E)-9-(hydroxyimino)-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 185303
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: c12c3oc(=O)ccc3ccc1OC(/C(=N/O)/C2)(C)C
• Canonical SMILES: O/N=C/1\Cc2c(OC1(C)C)ccc1c2oc(=O)cc1
• InChI: InChI=1S/C14H13NO4/c1-14(2)11(15-17)7-9-10(19-14)5-3-8-4-6-12(16)18-13(8)9/h3-6,17H,7H2,1-2H3/b15-11+
• InChIKey: UTAYRBLJTNHOGF-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-9-(hydroxyimino)-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: (9E)-9-(hydroxyimino)-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164241213
• PubChem CID: 5332563

CALCULATED PROPERTIES

• Acid pKa: 10.019631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.305388
• LogD (pH = 7.4): 2.304364
• Log P: 2.305401
• Molar Refractivity: 69.3403 cm^3
• Polarizability: 26.296358 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds